CID 107650

S-ethyl glutathione

Structural Information

Molecular Formula
C12H21N3O6S
SMILES
CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m0/s1
InChIKey
HMFDVPSBWOHOAP-YUMQZZPRSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

214
References

353
Patents

335.1151 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12238 177.1
[M+Na]+ 358.10432 176.6
[M-H]- 334.10782 172.4
[M+NH4]+ 353.14892 187.2
[M+K]+ 374.07826 175.6
[M+H-H2O]+ 318.11236 169.3
[M+HCOO]- 380.11330 188.5
[M+CH3COO]- 394.12895 212.2
[M+Na-2H]- 356.08977 171.1
[M]+ 335.11455 176.8
[M]- 335.11565 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe